2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole
Thuốc Gốc
Small Molecule
CTHH: C27H29N7
PTK: 451.5661
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H29N7
Phân tử khối
451.5661
Monoisotopic mass
451.248443963
InChI
InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)
InChI Key
InChIKey=VMCOQLKKSNQANE-UHFFFAOYSA-N
IUPAC Name
N,N-dimethyl-4-{5-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}aniline
Traditional IUPAC Name
N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-3H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}aniline
SMILES
CN(C)C1=CC=C(C=C1)C1=NC2=C(N1)C=CC(=C2)C1=NC2=C(N1)C=C(C=C2)N1CCN(C)CC1
Độ hòa tan
2.50e-02 g/l
logP
4.66
logS
-4.3
pKa (strongest acidic)
11.3
pKa (Strongest Basic)
7.87
PSA
67.08 Å2
Refractivity
158.99 m3·mol-1
Polarizability
54.88 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
6
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
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